#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:02:40 +0100 (mar 05 de nov de 2019) $
#$Revision: 223323 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/16/7701634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701634
loop_
_publ_author_name
'Seifert, Tim P.'
'Bestgen, Sebastian'
'Feuerstein, Thomas J.'
'Lebedkin, Sergei'
'Krämer, Felix'
'Fengler, Christian'
'Gamer, Michael T.'
'Kappes, Manfred M.'
'Roesky, Peter W.'
_publ_section_title
;
 Phosphine-substituted 1,2,3-triazoles as P,C- and P,N-ligands for
 photoluminescent coinage metal complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15427
_journal_page_last               15434
_journal_paper_doi               10.1039/c9dt01239g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H40 Au2 N6 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C46 H40 Au2 F6 N6 O6 P2 S2'
_chemical_formula_weight         1406.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.575(5)
_cell_angle_beta                 108.220(5)
_cell_angle_gamma                91.529(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4576(5)
_cell_length_b                   10.1973(5)
_cell_length_c                   13.0812(9)
_cell_measurement_reflns_used    19132
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.02
_cell_volume                     1184.77(12)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area X-Red32 1.63.2.0 (STOE, 2017)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details
;
 848 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11957
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.943
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  0.0120
_exptl_absorpt_correction_T_min  0.0037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.127
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             5738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01239g2.cif
_cod_data_source_block           tps236-1
_cod_database_code               7701634
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.496
_shelx_estimated_absorpt_t_min   0.192
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C9(H9), C8(H8), C16(H16), C12(H12), C14(H14),
 C15(H15), C13(H13), C22(H22), C18(H18), C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Au1 Au 0.60859(2) 0.55964(2) 0.60508(2) 0.01837(5) Uani 1 1 d .
P1 P 0.72569(9) 0.36677(8) 0.62006(7) 0.01912(16) Uani 1 1 d .
S1 S 1.12438(10) 0.87233(8) 0.75478(7) 0.02360(17) Uani 1 1 d .
C2 C 0.4984(4) 0.7279(3) 0.5830(3) 0.0208(6) Uani 1 1 d .
O1 O 1.1447(3) 0.7811(2) 0.8324(2) 0.0298(6) Uani 1 1 d .
N2 N 0.4502(3) 0.9432(3) 0.6096(2) 0.0217(6) Uani 1 1 d .
N1 N 0.5354(3) 0.8485(3) 0.6474(2) 0.0204(5) Uani 1 1 d .
F3 F 1.3215(3) 1.0379(2) 0.9055(2) 0.0433(6) Uani 1 1 d .
N3 N 0.3528(3) 0.8844(3) 0.5185(2) 0.0208(5) Uani 1 1 d .
C5 C 0.6695(4) 0.7756(3) 0.8239(3) 0.0216(6) Uani 1 1 d .
C3 C 0.2336(4) 0.9624(3) 0.4586(3) 0.0247(7) Uani 1 1 d .
H3A H 0.145393 0.950574 0.481447 0.037 Uiso 1 1 calc GR
H3B H 0.207671 0.931872 0.380292 0.037 Uiso 1 1 calc GR
H3C H 0.268628 1.056411 0.474204 0.037 Uiso 1 1 calc GR
O3 O 1.2284(3) 0.8655(3) 0.6946(2) 0.0343(6) Uani 1 1 d .
C10 C 0.8054(4) 0.7196(4) 0.8615(3) 0.0256(7) Uani 1 1 d .
H10 H 0.887865 0.747306 0.840669 0.031 Uiso 1 1 calc R
C1 C 0.3748(4) 0.7524(3) 0.4978(3) 0.0198(6) Uani 1 1 d .
O2 O 0.9715(3) 0.8851(3) 0.6909(2) 0.0345(6) Uani 1 1 d .
C6 C 0.5491(4) 0.7349(4) 0.8552(3) 0.0276(7) Uani 1 1 d .
H6 H 0.456439 0.773691 0.830715 0.033 Uiso 1 1 calc R
C4 C 0.6579(4) 0.8827(3) 0.7529(3) 0.0238(7) Uani 1 1 d .
H4A H 0.639501 0.967156 0.791880 0.029 Uiso 1 1 calc R
H4B H 0.753741 0.895620 0.738610 0.029 Uiso 1 1 calc R
F1 F 1.0942(4) 1.0511(3) 0.9076(3) 0.0542(8) Uani 1 1 d .
F2 F 1.1624(3) 1.1329(2) 0.7851(3) 0.0521(7) Uani 1 1 d .
C7 C 0.5649(4) 0.6381(4) 0.9217(3) 0.0306(8) Uani 1 1 d .
H7 H 0.482048 0.609255 0.941540 0.037 Uiso 1 1 calc R
C9 C 0.8207(4) 0.6232(4) 0.9294(3) 0.0271(7) Uani 1 1 d .
H9 H 0.913587 0.585147 0.954971 0.033 Uiso 1 1 calc R
C8 C 0.7004(4) 0.5824(4) 0.9599(3) 0.0308(8) Uani 1 1 d .
H8 H 0.710744 0.516852 1.006577 0.037 Uiso 1 1 calc R
C23 C 1.1789(5) 1.0318(4) 0.8425(4) 0.0358(9) Uani 1 1 d .
C17 C 0.9178(4) 0.3820(3) 0.6237(3) 0.0199(6) Uani 1 1 d .
C16 C 0.8318(4) 0.2602(3) 0.8180(3) 0.0255(7) Uani 1 1 d .
H16 H 0.929455 0.266612 0.812381 0.031 Uiso 1 1 calc R
C11 C 0.7111(4) 0.2952(3) 0.7362(3) 0.0213(6) Uani 1 1 d .
C12 C 0.5668(4) 0.2829(4) 0.7437(3) 0.0270(7) Uani 1 1 d .
H12 H 0.483886 0.305321 0.687306 0.032 Uiso 1 1 calc R
C14 C 0.6664(4) 0.2056(3) 0.9160(3) 0.0273(7) Uani 1 1 d .
H14 H 0.651380 0.176395 0.978088 0.033 Uiso 1 1 calc R
C15 C 0.8089(4) 0.2154(4) 0.9086(3) 0.0278(7) Uani 1 1 d .
H15 H 0.891058 0.191766 0.964883 0.033 Uiso 1 1 calc R
C13 C 0.5456(4) 0.2379(4) 0.8339(3) 0.0294(8) Uani 1 1 d .
H13 H 0.448004 0.229213 0.839287 0.035 Uiso 1 1 calc R
C22 C 1.0174(4) 0.4686(3) 0.7089(3) 0.0256(7) Uani 1 1 d .
H22 H 0.985998 0.509720 0.766851 0.031 Uiso 1 1 calc R
C18 C 0.9633(4) 0.3236(3) 0.5374(3) 0.0245(7) Uani 1 1 d .
H18 H 0.895389 0.265675 0.478687 0.029 Uiso 1 1 calc R
C21 C 1.1620(4) 0.4946(4) 0.7089(3) 0.0287(7) Uani 1 1 d .
H21 H 1.230161 0.552569 0.767439 0.034 Uiso 1 1 calc R
C20 C 1.2072(4) 0.4360(4) 0.6237(3) 0.0295(8) Uani 1 1 d .
H20 H 1.306417 0.454232 0.624028 0.035 Uiso 1 1 calc R
C19 C 1.1088(4) 0.3508(4) 0.5378(3) 0.0291(8) Uani 1 1 d .
H19 H 1.140544 0.311125 0.479568 0.035 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 Au1 90.82(2) . 2_666
C2 Au1 Au1 86.15(10) . 2_666
C2 Au1 P1 176.87(10) . .
C1 P1 Au1 107.51(11) 2_666 .
C17 P1 Au1 114.19(10) . .
C17 P1 C1 107.73(15) . 2_666
C17 P1 C11 110.48(16) . .
C11 P1 Au1 111.13(11) . .
C11 P1 C1 105.32(15) . 2_666
O1 S1 O2 115.48(16) . .
O1 S1 C23 102.18(18) . .
O3 S1 O1 114.95(17) . .
O3 S1 O2 114.86(18) . .
O3 S1 C23 103.21(19) . .
O2 S1 C23 103.6(2) . .
N1 C2 Au1 127.2(3) . .
N1 C2 C1 102.8(3) . .
C1 C2 Au1 129.9(3) . .
N3 N2 N1 104.5(3) . .
C2 N1 C4 127.5(3) . .
N2 N1 C2 114.4(3) . .
N2 N1 C4 118.1(3) . .
N2 N3 C3 118.1(3) . .
N2 N3 C1 112.0(3) . .
C1 N3 C3 129.7(3) . .
C10 C5 C6 119.7(3) . .
C10 C5 C4 118.7(3) . .
C6 C5 C4 121.6(3) . .
C9 C10 C5 120.1(3) . .
C2 C1 P1 125.6(2) . 2_666
N3 C1 P1 128.0(3) . 2_666
N3 C1 C2 106.3(3) . .
C7 C6 C5 119.8(3) . .
N1 C4 C5 111.7(3) . .
C6 C7 C8 120.8(3) . .
C8 C9 C10 120.1(3) . .
C7 C8 C9 119.5(3) . .
F3 C23 S1 111.2(3) . .
F3 C23 F1 108.0(4) . .
F3 C23 F2 108.0(3) . .
F1 C23 S1 110.5(3) . .
F2 C23 S1 111.8(3) . .
F2 C23 F1 107.2(3) . .
C22 C17 P1 117.9(3) . .
C22 C17 C18 119.9(3) . .
C18 C17 P1 121.7(3) . .
C11 C16 C15 119.7(3) . .
C16 C11 P1 124.5(3) . .
C16 C11 C12 120.0(3) . .
C12 C11 P1 115.4(3) . .
C13 C12 C11 119.6(3) . .
C13 C14 C15 120.7(3) . .
C14 C15 C16 119.8(3) . .
C14 C13 C12 120.1(3) . .
C21 C22 C17 120.0(3) . .
C19 C18 C17 119.7(3) . .
C20 C21 C22 120.0(4) . .
C21 C20 C19 120.6(3) . .
C20 C19 C18 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au1 2.9513(3) 2_666
Au1 P1 2.2836(8) .
Au1 C2 2.037(3) .
P1 C1 1.813(4) 2_666
P1 C17 1.804(3) .
P1 C11 1.811(3) .
S1 O1 1.439(3) .
S1 O3 1.437(3) .
S1 O2 1.446(3) .
S1 C23 1.823(4) .
C2 N1 1.366(4) .
C2 C1 1.395(5) .
N2 N1 1.321(4) .
N2 N3 1.313(4) .
N1 C4 1.490(4) .
F3 C23 1.337(5) .
N3 C3 1.475(4) .
N3 C1 1.372(4) .
C5 C10 1.392(5) .
C5 C6 1.395(5) .
C5 C4 1.509(5) .
C10 C9 1.391(5) .
C6 C7 1.381(5) .
F1 C23 1.340(5) .
F2 C23 1.338(5) .
C7 C8 1.389(6) .
C9 C8 1.389(5) .
C17 C22 1.396(5) .
C17 C18 1.398(5) .
C16 C11 1.391(5) .
C16 C15 1.399(5) .
C11 C12 1.402(5) .
C12 C13 1.390(5) .
C14 C15 1.383(5) .
C14 C13 1.383(6) .
C22 C21 1.386(5) .
C18 C19 1.395(5) .
C21 C20 1.385(6) .
C20 C19 1.389(6) .
